Kinetic Trapping
Kinetic trapping is a failure mechanism in molecular simulation whereby the system becomes trapped in a local region of the potential energy surface and cannot explore the correct statistical distribution within a reasonable time, resulting in insufficient or erroneous sampling.
Timeline (last 90 days)
The study identifies two core mechanisms that lead to sampling failure: dynamical trapping and equilibrium mismatch.
The dynamical trapping mechanism causes even simulations starting from training configurations to require exponentially long times to relax to the accurate learned equilibrium state.
All Facts (2)
The study identifies two core mechanisms that lead to sampling failure: dynamical trapping and equilibrium mismatch.
50%UnverifiedThe dynamical trapping mechanism causes even simulations starting from training configurations to require exponentially long times to relax to the accurate learned equilibrium state.
50%